return to home page

IV.D.7. (XVIII.A.2.)

Bad Calculated Bond Lengths

List of molecules with calculated bond lengths that differ by more than 0.050 Å from experimental bond lengths.

Calculated at PBEPBE/cc-pCVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Li2 Lithium diatomic rLiLi 2.673 2.728 0.055
1 molecules.